4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C18H26ClN3O3S — CID 8839720

IUPAC4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H26ClN3O3S/c1-2-21-9-5-6-15(21)13-20-18(23)14-7-8-16(19)17(12-14)26(24,25)22-10-3-4-11-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,23)/t15-/m1/s1
InChIKeyVGTQDIQHSQFGRD-OAHLLOKOSA-N
MW399.94 g/mol
LogP2.34
Rot. Bonds6

About 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 8839720) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID8839720
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC Name4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H26ClN3O3S/c1-2-21-9-5-6-15(21)13-20-18(23)14-7-8-16(19)17(12-14)26(24,25)22-10-3-4-11-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,23)/t15-/m1/s1
InChIKeyVGTQDIQHSQFGRD-OAHLLOKOSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 8839764
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60589492
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 129051547
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55660146
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 42589509
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 8839720) is 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CCN1CCC[C@@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VGTQDIQHSQFGRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c1-2-21-9-5-6-15(21)13-20-18(23)14-7-8-16(19)17(12-14)26(24,25)22-10-3-4-11-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 399.94 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8839720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).